# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:16:49 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 1S8  1S8  N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide  ligand  60  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1S8
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 1S8  C1   C  CH3   0  -0.439  -5.0054  -4.5596  -1.3957
 1S8  O2   O  O2    0  -0.486  -5.8922  -3.5263  -1.0086
 1S8  C3   C  CR6   0   0.337  -5.3772  -2.3866  -0.5165
 1S8  C4   C  CR16  0  -0.469  -4.0461  -2.1070  -0.3587
 1S8  C5   C  CR66  0  -0.017  -3.6367  -0.8661   0.1765
 1S8  C6   C  CR66  0   0.226  -4.6058   0.0828   0.5488
 1S8  C7   C  CR16  0  -0.427  -5.9701  -0.2185   0.3761
 1S8  C8   C  CR6   0   0.310  -6.3594  -1.4229  -0.1460
 1S8  O9   O  OH1   0  -0.617  -7.6611  -1.6903  -0.3043
 1S8  N10  N  N     0  -0.479  -4.2722   1.2937   1.0717
 1S8  C11  C  CR6   0   0.367  -3.0006   1.5349   1.2207
 1S8  N12  N  N     0  -0.486  -1.9899   0.7129   0.8938
 1S8  C13  C  CR6   0   0.535  -2.2743  -0.4581   0.3711
 1S8  N14  N  NH1   0  -0.791  -1.2706  -1.2907   0.0079
 1S8  C15  C  CR6   0   0.359   0.1139  -1.1066   0.0078
 1S8  C16  C  CR16  0  -0.305   0.7808   0.0671   0.3538
 1S8  C17  C  CR16  0  -0.308   2.1666   0.1450   0.2953
 1S8  C18  C  CR6   0   0.367   2.9288  -0.9461  -0.1133
 1S8  C19  C  CR16  0  -0.341   2.2584  -2.1212  -0.4606
 1S8  C20  C  CR16  0  -0.357   0.8841  -2.2002  -0.4002
 1S8  N21  N  NH1   0  -0.755   4.3240  -0.9586  -0.2233
 1S8  C22  C  C     0   0.521   5.2165  -0.0032   0.1312
 1S8  O23  O  O     0  -0.464   4.9136   1.0427   0.6817
 1S8  C24  C  CR6   0  -0.041   6.6412  -0.3244  -0.1845
 1S8  C25  C  CR16  0  -0.295   7.0141  -1.1046  -1.2780
 1S8  C26  C  CR16  0  -0.240   8.3554  -1.3441  -1.5408
 1S8  C27  C  CR16  0  -0.249   9.3339  -0.8139  -0.7113
 1S8  C28  C  CR16  0  -0.242   8.9679  -0.0312   0.3768
 1S8  C29  C  CR16  0  -0.265   7.6298   0.2223   0.6321
 1S8  C30  C  CH2   0  -0.602  -2.5883   2.8635   1.7962
 1S8  C31  C  CR6   0   0.133  -1.7950   3.6659   0.7978
 1S8  C32  C  CR16  0  -0.291  -2.4408   4.3201  -0.2490
 1S8  C33  C  CR16  0  -0.242  -1.7157   5.0311  -1.1953
 1S8  C34  C  CR16  0  -0.271  -0.3304   5.0972  -1.1075
 1S8  C35  C  CR16  0  -0.243   0.3219   4.4506  -0.0663
 1S8  C36  C  CR16  0  -0.312  -0.4079   3.7404   0.8784
 1S8  H1   H  HCH3  0   0.269  -5.6226  -5.3779  -1.7560
 1S8  H2   H  HCH3  0   0.237  -4.3378  -4.2356  -2.1976
 1S8  H3   H  HCH3  0   0.237  -4.4066  -4.9086  -0.5509
 1S8  H4   H  HCR6  0   0.283  -3.3198  -2.8556  -0.6460
 1S8  H5   H  HCR6  0   0.271  -6.7116   0.5172   0.6612
 1S8  H6   H  HOH1  0   0.479  -7.7829  -2.5714  -0.6808
 1S8  H7   H  HNH1  0   0.429  -1.5507  -2.1874  -0.3532
 1S8  H8   H  HCR6  0   0.308   0.2262   0.9349   0.6685
 1S8  H9   H  HCR6  0   0.277   2.6343   1.0740   0.5759
 1S8  H10  H  HCR6  0   0.274   2.8181  -2.9895  -0.7873
 1S8  H11  H  HCR6  0   0.274   0.4009  -3.1275  -0.6847
 1S8  H12  H  HNH1  0   0.422   4.7058  -1.8280  -0.5631
 1S8  H13  H  HCR6  0   0.265   6.2714  -1.5098  -1.9543
 1S8  H14  H  HCR6  0   0.266   8.6344  -1.9397  -2.3998
 1S8  H15  H  HCR6  0   0.266  10.3791  -1.0049  -0.9159
 1S8  H16  H  HCR6  0   0.264   9.7266   0.3837   1.0271
 1S8  H17  H  HCR6  0   0.262   7.3509   0.8363   1.4782
 1S8  H18  H  HCH2  0   0.267  -3.4830   3.4049   2.1045
 1S8  H19  H  HCH2  0   0.270  -1.9834   2.6886   2.6891
 1S8  H20  H  HCR6  0   0.248  -3.5212   4.2718  -0.3251
 1S8  H21  H  HCR6  0   0.254  -2.2331   5.5340  -2.0022
 1S8  H22  H  HCR6  0   0.254   0.2360   5.6517  -1.8447
 1S8  H23  H  HCR6  0   0.253   1.4006   4.4998   0.0128
 1S8  H24  H  HCR6  0   0.249   0.1056   3.2437   1.6934

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 1S8  C26  C25  aromatic  1.388  0.020  1.388
 1S8  C26  C27  aromatic  1.388  0.020  1.388
 1S8  C25  C24  aromatic  1.394  0.020  1.394
 1S8  C27  C28  aromatic  1.389  0.020  1.389
 1S8  C34  C35  aromatic  1.388  0.020  1.388
 1S8  C34  C33  aromatic  1.390  0.020  1.390
 1S8  C35  C36  aromatic  1.389  0.020  1.389
 1S8  C33  C32  aromatic  1.388  0.020  1.388
 1S8  C24  C22  single    1.494  0.020  1.494
 1S8  C24  C29  aromatic  1.394  0.020  1.394
 1S8  O23  C22  double    1.220  0.020  1.220
 1S8  C28  C29  aromatic  1.386  0.020  1.386
 1S8  C36  C31  aromatic  1.391  0.020  1.391
 1S8  C32  C31  aromatic  1.393  0.020  1.393
 1S8  C22  N21  single    1.355  0.020  1.355
 1S8  C31  C30  single    1.507  0.020  1.507
 1S8  C30  C11  single    1.505  0.020  1.505
 1S8  N21  C18  single    1.400  0.020  1.400
 1S8  C19  C18  aromatic  1.397  0.020  1.397
 1S8  C19  C20  aromatic  1.378  0.020  1.378
 1S8  C18  C17  aromatic  1.392  0.020  1.392
 1S8  C11  N12  aromatic  1.343  0.020  1.343
 1S8  C11  N10  aromatic  1.303  0.020  1.303
 1S8  C20  C15  aromatic  1.398  0.020  1.398
 1S8  N12  C13  aromatic  1.314  0.020  1.314
 1S8  N10  C6   aromatic  1.361  0.020  1.361
 1S8  C17  C16  aromatic  1.389  0.020  1.389
 1S8  C15  C16  aromatic  1.394  0.020  1.394
 1S8  C15  N14  single    1.397  0.020  1.397
 1S8  C13  N14  single    1.354  0.020  1.354
 1S8  C13  C5   aromatic  1.436  0.020  1.436
 1S8  C6   C5   aromatic  1.406  0.020  1.406
 1S8  C6   C7   aromatic  1.408  0.020  1.408
 1S8  C5   C4   aromatic  1.412  0.020  1.412
 1S8  C7   C8   aromatic  1.369  0.020  1.369
 1S8  C4   C3   aromatic  1.369  0.020  1.369
 1S8  C8   C3   aromatic  1.425  0.020  1.425
 1S8  C8   O9   single    1.338  0.020  1.338
 1S8  C3   O2   single    1.344  0.020  1.344
 1S8  O2   C1   single    1.416  0.020  1.416
 1S8  C1   H1   single    0.970  0.020  1.090
 1S8  C1   H2   single    0.970  0.020  1.090
 1S8  C1   H3   single    0.970  0.020  1.090
 1S8  C4   H4   single    0.930  0.020  1.080
 1S8  C7   H5   single    0.930  0.020  1.080
 1S8  O9   H6   single    0.850  0.020  0.980
 1S8  N14  H7   single    0.860  0.020  1.020
 1S8  C16  H8   single    0.930  0.020  1.080
 1S8  C17  H9   single    0.930  0.020  1.080
 1S8  C19  H10  single    0.930  0.020  1.080
 1S8  C20  H11  single    0.930  0.020  1.080
 1S8  N21  H12  single    0.860  0.020  1.020
 1S8  C25  H13  single    0.930  0.020  1.080
 1S8  C26  H14  single    0.930  0.020  1.080
 1S8  C27  H15  single    0.930  0.020  1.080
 1S8  C28  H16  single    0.930  0.020  1.080
 1S8  C29  H17  single    0.930  0.020  1.080
 1S8  C30  H18  single    0.970  0.020  1.090
 1S8  C30  H19  single    0.970  0.020  1.090
 1S8  C32  H20  single    0.930  0.020  1.080
 1S8  C33  H21  single    0.930  0.020  1.080
 1S8  C34  H22  single    0.930  0.020  1.080
 1S8  C35  H23  single    0.930  0.020  1.080
 1S8  C36  H24  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 1S8  H3   C1   H2   109.10  3.000
 1S8  H3   C1   H1   109.09  3.000
 1S8  H2   C1   H1   109.09  3.000
 1S8  H3   C1   O2   111.41  3.000
 1S8  H2   C1   O2   111.53  3.000
 1S8  H1   C1   O2   106.54  3.000
 1S8  C3   O2   C1   118.62  3.000
 1S8  C8   C3   C4   120.13  3.000
 1S8  C8   C3   O2   113.86  3.000
 1S8  C4   C3   O2   126.01  3.000
 1S8  H4   C4   C5   120.94  3.000
 1S8  H4   C4   C3   118.73  3.000
 1S8  C5   C4   C3   120.33  3.000
 1S8  C13  C5   C6   115.23  3.000
 1S8  C6   C5   C4   119.57  3.000
 1S8  C13  C5   C4   125.19  3.000
 1S8  N10  C6   C7   118.38  3.000
 1S8  C7   C6   C5   119.39  3.000
 1S8  N10  C6   C5   122.23  3.000
 1S8  H5   C7   C8   120.22  3.000
 1S8  H5   C7   C6   119.07  3.000
 1S8  C8   C7   C6   120.71  3.000
 1S8  O9   C8   C7   119.83  3.000
 1S8  O9   C8   C3   120.30  3.000
 1S8  C7   C8   C3   119.87  3.000
 1S8  H6   O9   C8   110.55  3.000
 1S8  C11  N10  C6   116.62  3.000
 1S8  C30  C11  N12  115.28  3.000
 1S8  N12  C11  N10  126.39  3.000
 1S8  C30  C11  N10  118.32  3.000
 1S8  C13  N12  C11  118.66  3.000
 1S8  N14  C13  N12  119.64  3.000
 1S8  N14  C13  C5   119.51  3.000
 1S8  N12  C13  C5   120.85  3.000
 1S8  H7   N14  C15  113.16  3.000
 1S8  H7   N14  C13  115.97  3.000
 1S8  C15  N14  C13  130.84  3.000
 1S8  C20  C15  C16  117.87  3.000
 1S8  C16  C15  N14  125.83  3.000
 1S8  C20  C15  N14  116.29  3.000
 1S8  H8   C16  C17  118.74  3.000
 1S8  H8   C16  C15  120.32  3.000
 1S8  C17  C16  C15  120.94  3.000
 1S8  H9   C17  C18  120.97  3.000
 1S8  H9   C17  C16  118.07  3.000
 1S8  C18  C17  C16  120.96  3.000
 1S8  N21  C18  C19  116.84  3.000
 1S8  C19  C18  C17  118.00  3.000
 1S8  N21  C18  C17  125.15  3.000
 1S8  H10  C19  C20  118.85  3.000
 1S8  H10  C19  C18  120.08  3.000
 1S8  C20  C19  C18  121.06  3.000
 1S8  H11  C20  C19  118.83  3.000
 1S8  H11  C20  C15  120.01  3.000
 1S8  C19  C20  C15  121.16  3.000
 1S8  H12  N21  C22  116.54  3.000
 1S8  H12  N21  C18  114.30  3.000
 1S8  C22  N21  C18  129.05  3.000
 1S8  C24  C22  O23  121.08  3.000
 1S8  O23  C22  N21  123.99  3.000
 1S8  C24  C22  N21  114.92  3.000
 1S8  C29  C24  C25  119.30  3.000
 1S8  C29  C24  C22  117.91  3.000
 1S8  C25  C24  C22  122.75  3.000
 1S8  H13  C25  C26  118.69  3.000
 1S8  H13  C25  C24  121.05  3.000
 1S8  C26  C25  C24  120.24  3.000
 1S8  H14  C26  C27  120.20  3.000
 1S8  H14  C26  C25  119.64  3.000
 1S8  C27  C26  C25  120.15  3.000
 1S8  H15  C27  C28  120.13  3.000
 1S8  H15  C27  C26  120.04  3.000
 1S8  C28  C27  C26  119.84  3.000
 1S8  H16  C28  C29  119.75  3.000
 1S8  H16  C28  C27  120.14  3.000
 1S8  C29  C28  C27  120.11  3.000
 1S8  H17  C29  C28  119.78  3.000
 1S8  H17  C29  C24  119.87  3.000
 1S8  C28  C29  C24  120.34  3.000
 1S8  H19  C30  H18  107.62  3.000
 1S8  H19  C30  C31  109.59  3.000
 1S8  H18  C30  C31  110.79  3.000
 1S8  H19  C30  C11  108.83  3.000
 1S8  H18  C30  C11  108.76  3.000
 1S8  C31  C30  C11  111.15  3.000
 1S8  C36  C31  C32  118.72  3.000
 1S8  C32  C31  C30  120.26  3.000
 1S8  C36  C31  C30  121.00  3.000
 1S8  H20  C32  C33  119.71  3.000
 1S8  H20  C32  C31  119.59  3.000
 1S8  C33  C32  C31  120.70  3.000
 1S8  H21  C33  C34  120.09  3.000
 1S8  H21  C33  C32  119.77  3.000
 1S8  C34  C33  C32  120.14  3.000
 1S8  H22  C34  C35  120.23  3.000
 1S8  H22  C34  C33  120.20  3.000
 1S8  C35  C34  C33  119.57  3.000
 1S8  H23  C35  C36  119.80  3.000
 1S8  H23  C35  C34  120.11  3.000
 1S8  C36  C35  C34  120.09  3.000
 1S8  H24  C36  C35  119.79  3.000
 1S8  H24  C36  C31  119.43  3.000
 1S8  C35  C36  C31  120.78  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 1S8  CONST_01  C13  C5   C4   C3    180.00   0.0  0
 1S8  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 1S8  CONST_03  C6   C7   C8   C3      0.00   0.0  0
 1S8  CONST_04  N12  C13  C5   C4    180.00   0.0  0
 1S8  CONST_05  N10  C6   C5   C4    180.00   0.0  0
 1S8  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 1S8  CONST_07  C7   C8   C3   C4      0.00   0.0  0
 1S8  CONST_08  C11  N12  C13  C5      0.00   0.0  0
 1S8  CONST_09  C11  N10  C6   C5      0.00   0.0  0
 1S8  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 1S8  CONST_11  C8   C3   C4   C5      0.00   0.0  0
 1S8  CONST_12  N12  C11  N10  C6      0.00   0.0  0
 1S8  CONST_13  N12  C13  C5   C6      0.00   0.0  0
 1S8  CONST_14  C11  N10  C6   C7    180.00   0.0  0
 1S8  CONST_15  C13  C5   C6   C7    180.00   0.0  0
 1S8  CONST_16  N10  C6   C7   C8    180.00   0.0  0
 1S8  CONST_17  C13  N12  C11  N10     0.00   0.0  0
 1S8  CONST_18  C13  C5   C6   N10     0.00   0.0  0
 1S8  CONST_19  C18  C19  C20  C15     0.00   0.0  0
 1S8  CONST_20  C18  C17  C16  C15     0.00   0.0  0
 1S8  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 1S8  CONST_22  C19  C20  C15  C16     0.00   0.0  0
 1S8  CONST_23  C20  C19  C18  C17     0.00   0.0  0
 1S8  CONST_24  C20  C15  C16  C17     0.00   0.0  0
 1S8  CONST_25  C27  C26  C25  C24     0.00   0.0  0
 1S8  CONST_26  C27  C28  C29  C24     0.00   0.0  0
 1S8  CONST_27  C28  C27  C26  C25     0.00   0.0  0
 1S8  CONST_28  C28  C29  C24  C25     0.00   0.0  0
 1S8  CONST_29  C29  C24  C25  C26     0.00   0.0  0
 1S8  CONST_30  C29  C28  C27  C26     0.00   0.0  0
 1S8  CONST_31  C34  C35  C36  C31     0.00   0.0  0
 1S8  CONST_32  C34  C33  C32  C31     0.00   0.0  0
 1S8  CONST_33  C35  C34  C33  C32     0.00   0.0  0
 1S8  CONST_34  C35  C36  C31  C32     0.00   0.0  0
 1S8  CONST_35  C36  C35  C34  C33     0.00   0.0  0
 1S8  CONST_36  C36  C31  C32  C33     0.00   0.0  0
 1S8  CONST_37  C5   C4   C3   O2    180.00   0.0  0
 1S8  CONST_38  C7   C8   C3   O2    180.00   0.0  0
 1S8  CONST_39  N14  C13  C5   C4      0.00   0.0  0
 1S8  CONST_40  O9   C8   C3   C4    180.00   0.0  0
 1S8  CONST_41  C30  C11  N10  C6    180.00   0.0  0
 1S8  CONST_42  N14  C13  C5   C6    180.00   0.0  0
 1S8  CONST_43  O9   C8   C7   C6    180.00   0.0  0
 1S8  CONST_44  N14  C13  N12  C11   180.00   0.0  0
 1S8  CONST_45  C30  C11  N12  C13   180.00   0.0  0
 1S8  CONST_46  C19  C20  C15  N14   180.00   0.0  0
 1S8  CONST_47  C17  C16  C15  N14   180.00   0.0  0
 1S8  CONST_48  N21  C18  C17  C16   180.00   0.0  0
 1S8  CONST_49  N21  C18  C19  C20   180.00   0.0  0
 1S8  CONST_50  C26  C25  C24  C22   180.00   0.0  0
 1S8  CONST_51  C28  C29  C24  C22   180.00   0.0  0
 1S8  CONST_52  C35  C36  C31  C30   180.00   0.0  0
 1S8  CONST_53  C33  C32  C31  C30   180.00   0.0  0
 1S8  CONST_54  H5   C7   C8   C3    180.00   0.0  0
 1S8  CONST_55  H4   C4   C5   C6    180.00   0.0  0
 1S8  CONST_56  H10  C19  C20  C15   180.00   0.0  0
 1S8  CONST_57  H9   C17  C16  C15   180.00   0.0  0
 1S8  CONST_58  H11  C20  C15  C16   180.00   0.0  0
 1S8  CONST_59  H8   C16  C17  C18   180.00   0.0  0
 1S8  CONST_60  H14  C26  C25  C24   180.00   0.0  0
 1S8  CONST_61  H16  C28  C29  C24   180.00   0.0  0
 1S8  CONST_62  H15  C27  C26  C25   180.00   0.0  0
 1S8  CONST_63  H17  C29  C24  C25   180.00   0.0  0
 1S8  CONST_64  H13  C25  C26  C27   180.00   0.0  0
 1S8  CONST_65  H23  C35  C36  C31   180.00   0.0  0
 1S8  CONST_66  H21  C33  C32  C31   180.00   0.0  0
 1S8  CONST_67  H22  C34  C33  C32   180.00   0.0  0
 1S8  CONST_68  H24  C36  C31  C32   180.00   0.0  0
 1S8  CONST_69  H20  C32  C33  C34   180.00   0.0  0
 1S8  CONST_70  C24  C22  N21  C18   180.00   0.0  0
 1S8  CONST_71  C22  N21  C18  C17     0.00   0.0  0
 1S8  CONST_72  C22  N21  C18  C19   180.00   0.0  0
 1S8  CONST_73  H12  N21  C18  C17   180.00   0.0  0
 1S8  CONST_74  O23  C22  N21  C18     0.00   0.0  0
 1S8  Var_01    C15  N14  C13  C5    175.31  30.0  2
 1S8  Var_02    C31  C30  C11  N10  -116.44  30.0  2
 1S8  Var_03    C36  C31  C30  C11  -101.30  30.0  2
 1S8  Var_04    C20  C15  N14  C13   178.22  30.0  3
 1S8  Var_05    C4   C3   O2   C1      0.74  30.0  2
 1S8  Var_06    C25  C24  C22  N21    31.30  30.0  3
 1S8  Var_07    H1   C1   O2   C3    179.81  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 1S8  plan-1  N14  0.020
 1S8  plan-1  C15  0.020
 1S8  plan-1  C16  0.020
 1S8  plan-1  C17  0.020
 1S8  plan-1  C18  0.020
 1S8  plan-1  C19  0.020
 1S8  plan-1  C20  0.020
 1S8  plan-1  N21  0.020
 1S8  plan-1  H8   0.020
 1S8  plan-1  H9   0.020
 1S8  plan-1  H10  0.020
 1S8  plan-1  H11  0.020
 1S8  plan-2  C22  0.020
 1S8  plan-2  C24  0.020
 1S8  plan-2  C25  0.020
 1S8  plan-2  C26  0.020
 1S8  plan-2  C27  0.020
 1S8  plan-2  C28  0.020
 1S8  plan-2  C29  0.020
 1S8  plan-2  H13  0.020
 1S8  plan-2  H14  0.020
 1S8  plan-2  H15  0.020
 1S8  plan-2  H16  0.020
 1S8  plan-2  H17  0.020
 1S8  plan-3  C30  0.020
 1S8  plan-3  C31  0.020
 1S8  plan-3  C32  0.020
 1S8  plan-3  C33  0.020
 1S8  plan-3  C34  0.020
 1S8  plan-3  C35  0.020
 1S8  plan-3  C36  0.020
 1S8  plan-3  H20  0.020
 1S8  plan-3  H21  0.020
 1S8  plan-3  H22  0.020
 1S8  plan-3  H23  0.020
 1S8  plan-3  H24  0.020
 1S8  plan-4  O2   0.020
 1S8  plan-4  C3   0.020
 1S8  plan-4  C4   0.020
 1S8  plan-4  C5   0.020
 1S8  plan-4  C6   0.020
 1S8  plan-4  C7   0.020
 1S8  plan-4  C8   0.020
 1S8  plan-4  O9   0.020
 1S8  plan-4  N10  0.020
 1S8  plan-4  C11  0.020
 1S8  plan-4  N12  0.020
 1S8  plan-4  C13  0.020
 1S8  plan-4  N14  0.020
 1S8  plan-4  C30  0.020
 1S8  plan-4  H4   0.020
 1S8  plan-4  H5   0.020
 1S8  plan-5  C18  0.020
 1S8  plan-5  N21  0.020
 1S8  plan-5  C22  0.020
 1S8  plan-5  O23  0.020
 1S8  plan-5  C24  0.020
 1S8  plan-5  H12  0.020

